PubChemLite - Brn 5676668 (C28H34N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C(=O)NC1=O)NC(=N2)CCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H34N6O2/c1-20(2)19-34-26-24(27(35)31-28(34)36)29-23(30-26)13-14-32-15-17-33(18-16-32)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,25H,13-19H2,1-2H3,(H,29,30)(H,31,35,36)

InChIKey

OFTYABSMBCGOHH-UHFFFAOYSA-N

Compound name

8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(2-methylpropyl)-7H-purine-2,6-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	487.28160	220.7
[M+Na]+	509.26354	225.5
[M-H]-	485.26704	223.5
[M+NH4]+	504.30814	220.1
[M+K]+	525.23748	215.3
[M+H-H2O]+	469.27158	206.4
[M+HCOO]-	531.27252	227.4
[M+CH3COO]-	545.28817	224.3
[M+Na-2H]-	507.24899	217.5
[M]+	486.27377	217.1
[M]-	486.27487	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.28160

220.7

[M+Na]+

509.26354

225.5

[M-H]-

485.26704

223.5

[M+NH4]+

504.30814

220.1

[M+K]+

525.23748

215.3

[M+H-H2O]+

469.27158

206.4

[M+HCOO]-

531.27252

227.4

[M+CH3COO]-

545.28817

224.3

[M+Na-2H]-

507.24899

217.5

[M]+

486.27377

217.1

[M]-

486.27487

217.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Brn 5676668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe